6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one

C14H15F3N2O2 — CID 82028499

IUPAC6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)Oc2ccc(C(N)C(F)(F)F)cc21
InChIInChI=1S/C14H15F3N2O2/c1-3-6-19-10-7-9(12(18)14(15,16)17)4-5-11(10)21-8(2)13(19)20/h3-5,7-8,12H,1,6,18H2,2H3
InChIKeyUTPGEVYMCNANJS-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.55
Rot. Bonds3

About 6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one

6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 82028499) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID82028499
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)Oc2ccc(C(N)C(F)(F)F)cc21
InChIInChI=1S/C14H15F3N2O2/c1-3-6-19-10-7-9(12(18)14(15,16)17)4-5-11(10)21-8(2)13(19)20/h3-5,7-8,12H,1,6,18H2,2H3
InChIKeyUTPGEVYMCNANJS-UHFFFAOYSA-N
XLogP2.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 82028499) is 6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)C(C)Oc2ccc(C(N)C(F)(F)F)cc21.
What is the InChIKey of 6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is UTPGEVYMCNANJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-3-6-19-10-7-9(12(18)14(15,16)17)4-5-11(10)21-8(2)13(19)20/h3-5,7-8,12H,1,6,18H2,2H3.
What are the key properties of 6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 300.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82028499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).